(3-methyloxetan-3-yl)methyl trifluoromethanesulfonate

C6H9F3O4S — CID 88593992

IUPAC(3-methyloxetan-3-yl)methyl trifluoromethanesulfonate
SMILESCC1(COS(=O)(=O)C(F)(F)F)COC1
InChIInChI=1S/C6H9F3O4S/c1-5(2-12-3-5)4-13-14(10,11)6(7,8)9/h2-4H2,1H3
InChIKeyGBRTYIPTASPVQA-UHFFFAOYSA-N
MW234.19 g/mol
LogP0.89
Rot. Bonds3

About (3-methyloxetan-3-yl)methyl trifluoromethanesulfonate

(3-methyloxetan-3-yl)methyl trifluoromethanesulfonate (PubChem CID 88593992) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl trifluoromethanesulfonate
PubChem CID88593992
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Name(3-methyloxetan-3-yl)methyl trifluoromethanesulfonate
SMILESCC1(COS(=O)(=O)C(F)(F)F)COC1
InChIInChI=1S/C6H9F3O4S/c1-5(2-12-3-5)4-13-14(10,11)6(7,8)9/h2-4H2,1H3
InChIKeyGBRTYIPTASPVQA-UHFFFAOYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl trifluoromethanesulfonate?
The IUPAC name of (3-methyloxetan-3-yl)methyl trifluoromethanesulfonate (CID 88593992) is (3-methyloxetan-3-yl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl trifluoromethanesulfonate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl trifluoromethanesulfonate is CC1(COS(=O)(=O)C(F)(F)F)COC1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl trifluoromethanesulfonate?
The InChIKey is GBRTYIPTASPVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4S/c1-5(2-12-3-5)4-13-14(10,11)6(7,8)9/h2-4H2,1H3.
What are the key properties of (3-methyloxetan-3-yl)methyl trifluoromethanesulfonate?
(3-methyloxetan-3-yl)methyl trifluoromethanesulfonate has a molecular weight of 234.19 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 88593992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).